#------------------------------------------------------------------------------
#$Date: 2016-03-26 01:55:57 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180115 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/13/7101385.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7101385
loop_
_publ_author_name
'Scott J. Dalgarno'
'Nicholas P. Power'
'Jcohen Antesberger'
'Robert M. McKinlay'
'Jerry L. Atwood'
_publ_section_title
;
Synthesis and structural characterisation of lower rim halogenated
pyrogallol[4]arenes: bi-layers and hexameric nano-capsules
;
_journal_issue                   36
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b605147b
_journal_year                    2006
_chemical_formula_moiety         'C50 H64 Cl4 O15'
_chemical_formula_sum            'C50 H64 Cl4 O15'
_chemical_formula_weight         1046.81
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                95.141(5)
_cell_angle_beta                 93.711(6)
_cell_angle_gamma                106.383(5)
_cell_formula_units_Z            2
_cell_length_a                   12.048(4)
_cell_length_b                   12.069(4)
_cell_length_c                   18.233(6)
_cell_measurement_temperature    173(2)
_cell_volume                     2522.1(14)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics
;
XSeed (Barbour, 2001)
;
_computing_publication_material  'local program'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD diffractometer'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0199
_diffrn_reflns_av_sigmaI/netI    0.0467
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            14554
_diffrn_reflns_theta_full        27.12
_diffrn_reflns_theta_max         27.12
_diffrn_reflns_theta_min         1.77
_exptl_absorpt_coefficient_mu    0.302
_exptl_absorpt_correction_T_max  0.9392
_exptl_absorpt_correction_T_min  0.9094
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.378
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.718
_refine_diff_density_min         -0.522
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     648
_refine_ls_number_reflns         10780
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0826
_refine_ls_R_factor_gt           0.0595
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0789P)²+2.6762P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1518
_refine_ls_wR_factor_ref         0.1669
_reflns_number_gt                7993
_reflns_number_total             10780
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b605147b.txt
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7101385
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Cl1 Cl 0.16576(7) 0.45335(7) 0.39423(4) 0.03739(19) Uani 1 1 d .
Cl2 Cl -0.31147(10) 0.07067(10) 0.42439(5) 0.0619(3) Uani 1 1 d .
Cl3 Cl -0.59982(10) 0.25319(10) 0.45497(5) 0.0668(3) Uani 1 1 d .
Cl4 Cl 0.06993(8) 1.15668(9) 0.56126(6) 0.0598(3) Uani 1 1 d .
O1 O 0.08732(17) 0.99207(16) 0.91809(10) 0.0267(4) Uani 1 1 d .
H100 H 0.0864 0.9815 0.9630 0.032 Uiso 1 1 calc R
O2 O 0.26614(15) 0.91396(15) 0.96730(9) 0.0214(4) Uani 1 1 d .
H101 H 0.2456 0.8755 1.0028 0.026 Uiso 1 1 calc R
O3 O 0.31242(15) 0.72504(15) 0.88828(10) 0.0236(4) Uani 1 1 d .
H102 H 0.3460 0.7652 0.9277 0.028 Uiso 1 1 calc R
O4 O 0.31141(15) 0.49849(15) 0.85374(11) 0.0265(4) Uani 1 1 d .
H103 H 0.3233 0.5704 0.8639 0.032 Uiso 1 1 calc R
O5 O 0.21160(17) 0.29274(17) 0.90124(11) 0.0322(5) Uani 1 1 d .
H104 H 0.2798 0.3371 0.9097 0.039 Uiso 1 1 calc R
O6 O -0.01452(16) 0.17674(15) 0.86300(11) 0.0274(4) Uani 1 1 d .
H105 H -0.0097 0.1884 0.9094 0.033 Uiso 1 1 calc R
O7 O -0.24745(17) 0.16092(17) 0.89541(11) 0.0291(4) Uani 1 1 d .
H106 H -0.1895 0.1555 0.8737 0.035 Uiso 1 1 calc R
O8 O -0.41112(15) 0.23197(16) 0.96954(9) 0.0223(4) Uani 1 1 d .
H107 H -0.4611 0.1677 0.9566 0.027 Uiso 1 1 calc R
O9 O -0.50058(15) 0.39500(15) 0.92197(10) 0.0228(4) Uani 1 1 d .
H108 H -0.5067 0.4603 0.9133 0.027 Uiso 1 1 calc R
O10 O -0.46709(16) 0.63027(15) 0.92742(10) 0.0270(4) Uani 1 1 d .
H109 H -0.4724 0.6698 0.9667 0.032 Uiso 1 1 calc R
O11 O -0.3345(2) 0.84075(17) 0.99260(12) 0.0389(5) Uani 1 1 d .
H110 H -0.2877 0.9062 1.0072 0.047 Uiso 1 1 calc R
O12 O -0.14149(16) 0.96321(15) 0.92953(10) 0.0237(4) Uani 1 1 d .
H111 H -0.0721 0.9752 0.9201 0.028 Uiso 1 1 calc R
O13 O 0.5306(3) -0.0325(2) 0.10949(16) 0.0714(9) Uani 1 1 d .
O14 O 0.5583(2) 0.0291(2) 0.23044(13) 0.0517(6) Uani 1 1 d .
C53 C -0.1128(11) 0.5999(12) 0.9327(8) 0.061(4) Uani 0.50 1 d P
O16 O 0.0000 0.5000 1.0000 0.0595(11) Uani 1 2 d S
C1 C 0.0332(2) 0.8418(2) 0.81398(13) 0.0163(5) Uani 1 1 d .
C2 C 0.1054(2) 0.8968(2) 0.87786(13) 0.0181(5) Uani 1 1 d .
C3 C 0.1976(2) 0.8579(2) 0.90306(13) 0.0184(5) Uani 1 1 d .
C4 C 0.2218(2) 0.7647(2) 0.86376(13) 0.0186(5) Uani 1 1 d .
C5 C 0.1550(2) 0.7101(2) 0.79795(13) 0.0173(5) Uani 1 1 d .
C6 C 0.0613(2) 0.7497(2) 0.77550(13) 0.0177(5) Uani 1 1 d .
H6 H 0.0141 0.7118 0.7316 0.021 Uiso 1 1 calc R
C7 C 0.1867(2) 0.6117(2) 0.75347(13) 0.0182(5) Uani 1 1 d .
H7 H 0.2728 0.6276 0.7627 0.022 Uiso 1 1 calc R
C8 C 0.1314(2) 0.4942(2) 0.78121(13) 0.0177(5) Uani 1 1 d .
C9 C 0.1961(2) 0.4475(2) 0.82905(14) 0.0203(5) Uani 1 1 d .
C10 C 0.1475(2) 0.3408(2) 0.85475(14) 0.0222(5) Uani 1 1 d .
C11 C 0.0316(2) 0.2809(2) 0.83460(14) 0.0210(5) Uani 1 1 d .
C12 C -0.0362(2) 0.3237(2) 0.78617(14) 0.0193(5) Uani 1 1 d .
C13 C 0.0155(2) 0.4305(2) 0.76066(14) 0.0195(5) Uani 1 1 d .
H13 H -0.0301 0.4611 0.7280 0.023 Uiso 1 1 calc R
C14 C -0.1617(2) 0.2536(2) 0.76134(14) 0.0199(5) Uani 1 1 d .
H14 H -0.1697 0.1728 0.7736 0.024 Uiso 1 1 calc R
C15 C -0.2478(2) 0.2977(2) 0.80551(13) 0.0182(5) Uani 1 1 d .
C16 C -0.2872(2) 0.2478(2) 0.86926(14) 0.0206(5) Uani 1 1 d .
C17 C -0.3710(2) 0.2829(2) 0.90678(13) 0.0194(5) Uani 1 1 d .
C18 C -0.4145(2) 0.3699(2) 0.88286(14) 0.0187(5) Uani 1 1 d .
C19 C -0.3749(2) 0.4244(2) 0.82105(13) 0.0167(5) Uani 1 1 d .
C20 C -0.2911(2) 0.3864(2) 0.78439(13) 0.0180(5) Uani 1 1 d .
H20 H -0.2623 0.4234 0.7428 0.022 Uiso 1 1 calc R
C21 C -0.4226(2) 0.5194(2) 0.79345(13) 0.0177(5) Uani 1 1 d .
H21 H -0.5009 0.5082 0.8121 0.021 Uiso 1 1 calc R
C22 C -0.3476(2) 0.6400(2) 0.82693(13) 0.0169(5) Uani 1 1 d .
C23 C -0.3727(2) 0.6900(2) 0.89361(14) 0.0208(5) Uani 1 1 d .
C24 C -0.3042(2) 0.7980(2) 0.92628(14) 0.0244(5) Uani 1 1 d .
C25 C -0.2077(2) 0.8577(2) 0.89290(13) 0.0187(5) Uani 1 1 d .
C26 C -0.1801(2) 0.8122(2) 0.82552(13) 0.0171(5) Uani 1 1 d .
C27 C -0.2508(2) 0.7031(2) 0.79453(13) 0.0180(5) Uani 1 1 d .
H27 H -0.2324 0.6703 0.7493 0.022 Uiso 1 1 calc R
C28 C -0.0734(2) 0.8792(2) 0.78958(13) 0.0179(5) Uani 1 1 d .
H28 H -0.0567 0.9629 0.8092 0.022 Uiso 1 1 calc R
C29 C 0.1600(2) 0.6118(2) 0.66977(14) 0.0222(5) Uani 1 1 d .
H29A H 0.0747 0.5902 0.6581 0.027 Uiso 1 1 calc R
H29B H 0.1928 0.6917 0.6568 0.027 Uiso 1 1 calc R
C30 C 0.2079(3) 0.5295(3) 0.62179(15) 0.0284(6) Uani 1 1 d .
H30A H 0.1761 0.4493 0.6344 0.034 Uiso 1 1 calc R
H30B H 0.2935 0.5519 0.6317 0.034 Uiso 1 1 calc R
C31 C 0.1754(3) 0.5336(3) 0.53986(16) 0.0364(7) Uani 1 1 d .
H31A H 0.0900 0.5171 0.5314 0.044 Uiso 1 1 calc R
H31B H 0.2111 0.6132 0.5272 0.044 Uiso 1 1 calc R
C32 C 0.2127(3) 0.4499(3) 0.48952(16) 0.0374(7) Uani 1 1 d .
H32A H 0.1800 0.3704 0.5033 0.045 Uiso 1 1 calc R
H32B H 0.2984 0.4688 0.4956 0.045 Uiso 1 1 calc R
C33 C -0.1912(2) 0.2438(2) 0.67697(15) 0.0247(6) Uani 1 1 d .
H33A H -0.1985 0.3192 0.6633 0.030 Uiso 1 1 calc R
H33B H -0.1267 0.2268 0.6515 0.030 Uiso 1 1 calc R
C34 C -0.3038(3) 0.1487(3) 0.65068(17) 0.0391(7) Uani 1 1 d .
H34A H -0.3669 0.1651 0.6779 0.047 Uiso 1 1 calc R
H34B H -0.2950 0.0738 0.6641 0.047 Uiso 1 1 calc R
C35 C -0.3412(3) 0.1347(3) 0.56786(19) 0.0448(8) Uani 1 1 d .
H35A H -0.4202 0.0796 0.5581 0.054 Uiso 1 1 calc R
H35B H -0.3451 0.2107 0.5533 0.054 Uiso 1 1 calc R
C36 C -0.2614(3) 0.0918(4) 0.5212(2) 0.0535(10) Uani 1 1 d .
H36A H -0.2549 0.0173 0.5369 0.064 Uiso 1 1 calc R
H36B H -0.1831 0.1486 0.5290 0.064 Uiso 1 1 calc R
C37 C -0.4413(2) 0.5094(2) 0.70837(14) 0.0206(5) Uani 1 1 d .
H37A H -0.4725 0.5729 0.6942 0.025 Uiso 1 1 calc R
H37B H -0.3652 0.5203 0.6881 0.025 Uiso 1 1 calc R
C38 C -0.5242(2) 0.3933(2) 0.67337(15) 0.0254(6) Uani 1 1 d .
H38A H -0.5015 0.3290 0.6941 0.031 Uiso 1 1 calc R
H38B H -0.6042 0.3885 0.6856 0.031 Uiso 1 1 calc R
C39 C -0.5220(2) 0.3800(3) 0.58952(16) 0.0304(6) Uani 1 1 d .
H39A H -0.5434 0.4452 0.5691 0.036 Uiso 1 1 calc R
H39B H -0.4420 0.3842 0.5775 0.036 Uiso 1 1 calc R
C40 C -0.6040(3) 0.2670(3) 0.55361(17) 0.0385(7) Uani 1 1 d .
H40A H -0.6841 0.2627 0.5654 0.046 Uiso 1 1 calc R
H40B H -0.5827 0.2016 0.5739 0.046 Uiso 1 1 calc R
C41 C -0.0978(2) 0.8716(2) 0.70484(14) 0.0215(5) Uani 1 1 d .
H41A H -0.1161 0.7893 0.6839 0.026 Uiso 1 1 calc R
H41B H -0.1673 0.8977 0.6938 0.026 Uiso 1 1 calc R
C42 C 0.0030(2) 0.9442(2) 0.66600(15) 0.0273(6) Uani 1 1 d .
H42A H 0.0700 0.9125 0.6719 0.033 Uiso 1 1 calc R
H42B H -0.0213 0.9369 0.6124 0.033 Uiso 1 1 calc R
C43 C 0.0409(3) 1.0714(3) 0.69610(18) 0.0353(7) Uani 1 1 d .
H43A H 0.0744 1.0788 0.7480 0.042 Uiso 1 1 calc R
H43B H -0.0286 1.0998 0.6965 0.042 Uiso 1 1 calc R
C44 C 0.1293(3) 1.1491(3) 0.65322(19) 0.0463(8) Uani 1 1 d .
H44A H 0.1974 1.1190 0.6501 0.056 Uiso 1 1 calc R
H44B H 0.1563 1.2283 0.6801 0.056 Uiso 1 1 calc R
C45 C 0.5757(3) -0.0338(3) 0.1729(2) 0.0540(10) Uani 1 1 d .
C46 C 0.6526(4) -0.1063(4) 0.1929(3) 0.0715(13) Uani 1 1 d .
H46A H 0.6111 -0.1674 0.2215 0.107 Uiso 1 1 calc R
H46B H 0.7228 -0.0573 0.2226 0.107 Uiso 1 1 calc R
H46C H 0.6744 -0.1419 0.1477 0.107 Uiso 1 1 calc R
C47 C 0.4780(4) 0.0995(4) 0.2172(2) 0.0548(10) Uani 1 1 d .
H47A H 0.5052 0.1519 0.1792 0.066 Uiso 1 1 calc R
H47B H 0.3990 0.0484 0.1998 0.066 Uiso 1 1 calc R
C48 C 0.4763(4) 0.1669(4) 0.2875(2) 0.0591(10) Uani 1 1 d .
H48A H 0.4490 0.1140 0.3245 0.089 Uiso 1 1 calc R
H48B H 0.4240 0.2151 0.2810 0.089 Uiso 1 1 calc R
H48C H 0.5550 0.2168 0.3041 0.089 Uiso 1 1 calc R
C49 C -0.0033(6) 0.5998(6) 0.9790(4) 0.0402(15) Uani 0.50 1 d P
O50 O 0.0731(5) 0.6843(4) 1.0044(3) 0.0574(14) Uani 0.50 1 d P
C51 C -0.0999(7) 0.5161(6) 0.9656(5) 0.053(2) Uani 0.50 1 d P
C52 C -0.0712(10) 0.6363(11) 0.9469(6) 0.045(2) Uani 0.50 1 d P
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C45 O14 C47 116.2(3) . .
C52 C53 C51 98(2) . .
C52 C53 C49 45(2) . .
C51 C53 C49 54.8(7) . .
C49 O16 C49 180.0(5) 2_567 .
C49 O16 C51 57.5(4) 2_567 2_567
C49 O16 C51 122.5(4) . 2_567
C49 O16 C51 122.5(4) 2_567 .
C49 O16 C51 57.5(4) . .
C51 O16 C51 180.000(4) 2_567 .
C6 C1 C2 116.8(2) . .
C6 C1 C28 122.1(2) . .
C2 C1 C28 121.1(2) . .
O1 C2 C3 117.7(2) . .
O1 C2 C1 121.0(2) . .
C3 C2 C1 121.3(2) . .
O2 C3 C4 120.4(2) . .
O2 C3 C2 119.4(2) . .
C4 C3 C2 120.2(2) . .
O3 C4 C3 120.8(2) . .
O3 C4 C5 118.6(2) . .
C3 C4 C5 120.6(2) . .
C6 C5 C4 117.4(2) . .
C6 C5 C7 122.7(2) . .
C4 C5 C7 119.8(2) . .
C1 C6 C5 123.7(2) . .
C5 C7 C8 111.31(19) . .
C5 C7 C29 111.6(2) . .
C8 C7 C29 113.4(2) . .
C9 C8 C13 117.4(2) . .
C9 C8 C7 120.3(2) . .
C13 C8 C7 122.3(2) . .
O4 C9 C8 124.6(2) . .
O4 C9 C10 114.3(2) . .
C8 C9 C10 121.1(2) . .
O5 C10 C11 118.4(2) . .
O5 C10 C9 121.5(2) . .
C11 C10 C9 120.0(2) . .
O6 C11 C10 118.3(2) . .
O6 C11 C12 120.9(2) . .
C10 C11 C12 120.8(2) . .
C11 C12 C13 117.8(2) . .
C11 C12 C14 120.1(2) . .
C13 C12 C14 122.1(2) . .
C8 C13 C12 122.8(2) . .
C12 C14 C15 111.7(2) . .
C12 C14 C33 112.9(2) . .
C15 C14 C33 112.9(2) . .
C20 C15 C16 117.3(2) . .
C20 C15 C14 122.2(2) . .
C16 C15 C14 120.5(2) . .
O7 C16 C17 118.0(2) . .
O7 C16 C15 121.5(2) . .
C17 C16 C15 120.5(2) . .
C18 C17 C16 120.5(2) . .
C18 C17 O8 119.2(2) . .
C16 C17 O8 120.3(2) . .
O9 C18 C17 116.0(2) . .
O9 C18 C19 123.1(2) . .
C17 C18 C19 120.8(2) . .
C18 C19 C20 117.1(2) . .
C18 C19 C21 121.5(2) . .
C20 C19 C21 121.3(2) . .
C15 C20 C19 123.7(2) . .
C22 C21 C19 111.10(19) . .
C22 C21 C37 112.3(2) . .
C19 C21 C37 112.81(19) . .
C23 C22 C27 117.4(2) . .
C23 C22 C21 120.0(2) . .
C27 C22 C21 122.6(2) . .
O10 C23 C24 119.7(2) . .
O10 C23 C22 119.1(2) . .
C24 C23 C22 121.2(2) . .
O11 C24 C23 117.5(2) . .
O11 C24 C25 122.7(2) . .
C23 C24 C25 119.8(2) . .
O12 C25 C24 116.7(2) . .
O12 C25 C26 122.1(2) . .
C24 C25 C26 121.1(2) . .
C27 C26 C25 117.3(2) . .
C27 C26 C28 122.3(2) . .
C25 C26 C28 120.4(2) . .
C26 C27 C22 123.1(2) . .
C1 C28 C26 110.55(19) . .
C1 C28 C41 113.7(2) . .
C26 C28 C41 111.9(2) . .
C30 C29 C7 114.2(2) . .
C29 C30 C31 110.6(2) . .
C32 C31 C30 113.8(2) . .
C31 C32 Cl1 111.8(2) . .
C34 C33 C14 112.1(2) . .
C33 C34 C35 115.7(3) . .
C36 C35 C34 113.4(3) . .
C35 C36 Cl2 112.1(3) . .
C38 C37 C21 113.8(2) . .
C39 C38 C37 111.1(2) . .
C40 C39 C38 112.2(2) . .
C39 C40 Cl3 111.4(2) . .
C42 C41 C28 114.5(2) . .
C43 C42 C41 112.9(2) . .
C42 C43 C44 114.8(3) . .
C43 C44 Cl4 112.0(2) . .
O13 C45 O14 122.4(4) . .
O13 C45 C46 125.7(4) . .
O14 C45 C46 111.9(4) . .
C48 C47 O14 106.9(3) . .
C52 C49 O50 104.7(8) . .
C52 C49 C51 72.6(7) . .
O50 C49 C51 165.1(8) . .
C52 C49 O16 137.0(8) . .
O50 C49 O16 117.5(6) . .
C51 C49 O16 64.5(4) . .
C52 C49 C53 20.9(9) . .
O50 C49 C53 125.6(8) . .
C51 C49 C53 52.5(7) . .
O16 C49 C53 116.4(7) . .
C49 O50 C52 37.3(6) . .
C53 C51 C49 72.7(7) . .
C53 C51 O16 129.9(8) . .
C49 C51 O16 58.0(4) . .
C53 C51 C52 23.5(5) . .
C49 C51 C52 49.9(6) . .
O16 C51 C52 107.9(6) . .
C53 C52 C49 114(3) . .
C53 C52 C51 58(2) . .
C49 C52 C51 57.5(7) . .
C53 C52 O50 152(3) . .
C49 C52 O50 38.0(5) . .
C51 C52 O50 94.4(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cl1 C32 1.800(3) .
Cl2 C36 1.800(4) .
Cl3 C40 1.796(3) .
Cl4 C44 1.800(4) .
O1 C2 1.385(3) .
O2 C3 1.389(3) .
O3 C4 1.376(3) .
O4 C9 1.377(3) .
O5 C10 1.381(3) .
O6 C11 1.384(3) .
O7 C16 1.378(3) .
O8 C17 1.397(3) .
O9 C18 1.382(3) .
O10 C23 1.379(3) .
O11 C24 1.383(3) .
O12 C25 1.382(3) .
O13 C45 1.248(5) .
O14 C45 1.303(4) .
O14 C47 1.479(4) .
C53 C52 0.592(12) .
C53 C51 1.262(17) .
C53 C49 1.520(13) .
O16 C49 1.307(7) 2_567
O16 C49 1.307(7) .
O16 C51 1.391(7) 2_567
O16 C51 1.391(7) .
C1 C6 1.395(3) .
C1 C2 1.399(3) .
C1 C28 1.529(3) .
C2 C3 1.390(3) .
C3 C4 1.390(3) .
C4 C5 1.398(3) .
C5 C6 1.397(3) .
C5 C7 1.528(3) .
C7 C8 1.533(3) .
C7 C29 1.539(3) .
C8 C9 1.391(3) .
C8 C13 1.399(3) .
C9 C10 1.393(4) .
C10 C11 1.387(4) .
C11 C12 1.393(4) .
C12 C13 1.399(3) .
C12 C14 1.526(3) .
C14 C15 1.533(3) .
C14 C33 1.542(4) .
C15 C20 1.389(3) .
C15 C16 1.405(3) .
C16 C17 1.395(3) .
C17 C18 1.389(4) .
C18 C19 1.399(3) .
C19 C20 1.404(3) .
C19 C21 1.529(3) .
C21 C22 1.528(3) .
C21 C37 1.542(3) .
C22 C23 1.397(3) .
C22 C27 1.399(3) .
C23 C24 1.388(4) .
C24 C25 1.392(4) .
C25 C26 1.399(3) .
C26 C27 1.396(3) .
C26 C28 1.534(3) .
C28 C41 1.544(3) .
C29 C30 1.522(4) .
C30 C31 1.528(4) .
C31 C32 1.486(4) .
C33 C34 1.525(4) .
C34 C35 1.528(5) .
C35 C36 1.491(5) .
C37 C38 1.528(3) .
C38 C39 1.526(4) .
C39 C40 1.504(4) .
C41 C42 1.538(4) .
C42 C43 1.513(4) .
C43 C44 1.517(4) .
C45 C46 1.493(6) .
C47 C48 1.460(6) .
C49 C52 1.180(13) .
C49 O50 1.198(8) .
C49 C51 1.300(10) .
O50 C52 1.883(11) .
C51 C52 1.470(14) .
